Computer Simulations in the Pharmaceutical Industry

The application of computational modeling and simulation has extended beyond PK/PD prediction of clinical trial outcomes by defining regulatory strategy as well as optimization of therapeutic candidates. Further, regulatory agencies are accepting modeling and simulation for approval in special populations, drug–drug interactions, and dosing regimen changes. This volume provides a comprehensive coverage of drug design, chemoinformatics, molecular modeling, and computer-aided formulation development. Computer simulations play a crucial role in the pharmaceutical industry, accelerating drug discovery and development by predicting drug behavior and optimizing systems, thus reducing the need for animal testing.

Key Features

• Illustrates how computer simulations play a crucial role in the pharmaceutical industry, accelerating drug discovery and development.
• PK/PD simulations play a crucial role in optimizing dosing regimens and understanding the time course of drug effects.
• Depicts the role of computers in drug research development, both in clinical and preclinical stage by citing examples of approved FDA drugs.
• Provides case studies detailing the step-by-step process for using software such as Python for programming in the pharmaceutical industry; Gromacs, DataWarrior, AutoDock and Biovia.
• Discusses how artificial intelligence and machine learning can be used to optimize and refine simulation models.

Dr. Gangarapu Kiran is an academician in Pharmaceutical Sciences with 18 years of teaching and research experience. He is a Professor at the School of Pharmacy, Anurag University, Telangana, since 2016. He completed his Ph.D from JNTUH (2015) and M.Pharm/B.Pharm from Kakatiya University. He received international travel awards from NumFOCUS (USA), IMSC 2024 (Australia), and a travel grant from ICMR. He is listed in the Top 2% World Scientists (2022 to 2024) by AD Scientific Index, USA. He secured AICTE funding for research on MCT1 inhibitors as anticancer agents. His expertise includes synthesis, spectroscopic characterization, and CADD tools (AutoDock, Biovia, Gromacs, RDKit, Python, etc.). He has strong leadership experience, contributing to 50+ publications and 3 patents through collaborative projects. Dr. Kiran holds an h-index of 18, over 1100 citations, and has published 75 research articles, 8 reviews, 2 books, and book chapters. His research focuses on designing novel anticancer and antiviral agents using structure-based and ligand-based drug design approaches.

Dr. Prabhakar Reddy Veerareddy is an eminent pharmaceutical scientist and Principal of UCPS, Palamuru University since 2013. He holds B.Pharm, M.Pharm, Ph.D, a Post-Doctoral Fellowship from Butler University (USA), and an LLB. He received prestigious fellowships including CSIR-SRF and DST-DAAD (Germany). He has earned multiple international travel grants and global awards (CRS, FIP, InPharm, IPC). His name appears in the Top 2% World Scientists (2023 & 2024) by AD Scientific Index. Dr. Reddy has an h-index of 29, over 2700 citations, two books, one patent, and two funded projects. He has published 80+ research papers and guided 120 M.Pharm and 8 Ph.D scholars. His expertise includes nanoparticles, lipid carriers, novel tablets, transdermal, colon-specific and controlled drug delivery systems. He serves on editorial boards, review committees, ethics committees, and as a resource person for UGC/AICTE. He holds key memberships and leadership roles in IPA, IPS, IPGA, APTI, TRPhA, and the Pharmacy Council of India.